4-(3-hydroxypropylamino)-3-nitrophenol

C9H12N2O4 — CID 5463795

IUPAC4-(3-hydroxypropylamino)-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCCCO
InChIInChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2
InChIKeyVTXBLQLZQLHDIL-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.09
Rot. Bonds5

About 4-(3-hydroxypropylamino)-3-nitrophenol

4-(3-hydroxypropylamino)-3-nitrophenol (PubChem CID 5463795) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-(3-hydroxypropylamino)-3-nitrophenol.

Molecular Properties

Compound Name4-(3-hydroxypropylamino)-3-nitrophenol
PubChem CID5463795
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name4-(3-hydroxypropylamino)-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCCCO
InChIInChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2
InChIKeyVTXBLQLZQLHDIL-UHFFFAOYSA-N
XLogP1.09
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylamino)-3-nitrophenol?
The IUPAC name of 4-(3-hydroxypropylamino)-3-nitrophenol (CID 5463795) is 4-(3-hydroxypropylamino)-3-nitrophenol.
What is the SMILES notation for 4-(3-hydroxypropylamino)-3-nitrophenol?
The canonical SMILES for 4-(3-hydroxypropylamino)-3-nitrophenol is O=[N+]([O-])c1cc(O)ccc1NCCCO.
What is the InChIKey of 4-(3-hydroxypropylamino)-3-nitrophenol?
The InChIKey is VTXBLQLZQLHDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2.
What are the key properties of 4-(3-hydroxypropylamino)-3-nitrophenol?
4-(3-hydroxypropylamino)-3-nitrophenol has a molecular weight of 212.21 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylamino)-3-nitrophenol is sourced from PubChem (CID 5463795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).